MMsINC Database Search


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MMsINC code: MMs00093483

Type: Neutral
Formula: C₁₂H₁₁BrN₂O₂S

SMILES:

Brc1ccc(S(=O)(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C12H11BrN2O2S/c13-11-3-5-12(6-4-11)18(16,17)15-9-10-2-1-7-14-8-10/h1-8,15H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3663 kcal/mol

Physical Properties
Molecular Weight: 327.202 g/mol	logS: -2.82301	SlogP: 2.589	Reactive groups: 0

Topological Properties
Globularity: 0.117373	Sterimol/B1: 2.81749	Sterimol/B2: 3.86056	Sterimol/B3: 4.09741
Sterimol/B4: 6.16117	Sterimol/L: 15.3722

Surface and Volume Properties
Accessible surface: 495.945	Positive charged surface: 234.921	Negative charged surface: 261.023	Volume: 251.5
Hydrophobic surface: 396.243	Hydrophilic surface: 99.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.